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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20004692
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C21 H17 Cl2 N O2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.725
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.276
_cell_length_b                   18.456
_cell_length_c                   7.124
_cell_volume                     2087.416
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           24_E-928.333_____d_____1.23
_cod_original_cell_volume        2087.4163
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004692
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.47738 0.34432 0.64144
C2 C 1.39092 0.34925 0.55495
C3 C 1.35141 0.41648 0.54249
C4 C 1.39393 0.47935 0.61363
C5 C 1.47954 0.47368 0.69871
C6 C 1.52061 0.40743 0.71233
Cl7 Cl 1.53115 0.26070 0.66160
Cl8 Cl 1.33215 0.27174 0.46320
C9 C 1.34894 0.55164 0.60069
C10 C 1.31747 0.56792 0.78794
C11 C 1.25522 0.51115 0.82220
C12 C 1.28022 0.45382 0.94867
C13 C 1.22382 0.40053 0.97825
C14 C 1.13835 0.40362 0.88296
C15 C 1.11328 0.46119 0.75352
C16 C 1.17106 0.51360 0.72565
N17 N 1.08359 0.34783 0.91658
C18 C 0.99461 0.34152 0.87766
C19 C 0.94360 0.40363 0.85821
C20 C 0.85585 0.39810 0.81862
C21 C 0.81749 0.33027 0.79870
C22 C 0.86722 0.26849 0.82191
C23 C 0.95571 0.27244 0.86291
C24 C 1.00789 0.20576 0.88966
O25 O 1.08276 0.19914 0.94537
O26 O 0.96307 0.14410 0.84411
H27 H 1.28381 0.42072 0.47662
H28 H 1.51463 0.52275 0.75620
H29 H 1.58808 0.40533 0.78060
H30 H 1.29517 0.55286 0.47577
H31 H 1.39140 0.59529 0.57482
H32 H 1.28798 0.62202 0.77790
H33 H 1.37184 0.57099 0.91117
H34 H 1.34658 0.45005 1.02553
H35 H 1.24614 0.35581 1.07930
H36 H 1.04839 0.46401 0.66696
H37 H 1.14990 0.55789 0.62298
H38 H 1.11386 0.30144 0.96038
H39 H 0.97231 0.45785 0.88144
H40 H 0.81711 0.44749 0.80400
H41 H 0.74840 0.32578 0.76724
H42 H 0.83425 0.21600 0.80745
H43 H 1.00338 0.10596 0.86629
